Enzymes are among the most efficient, specific, and selective catalysts known. The ability to design efficient enzymes for a broad class of different reactions would transform chemistry, pharmaceuticals, and material sciences.
A major challenge is to create enzymes for chemical transformations not efficiently catalyzed by naturally occurring enzymes, or not catalyzed at all by naturally occurring enzymes. Empirical testing of potential enzyme candidates is time and labor intensive. It would thus be desirable to provide computational tools enabling the efficient design of an enzyme for a particular chemical reaction.